1-[4-(azepan-1-yl)-6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[[5-(4-chlorophenyl)furan-2-yl]methyl]thiourea

C29H37ClN6OS — CID 100780026

About 1-[4-(azepan-1-yl)-6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[[5-(4-chlorophenyl)furan-2-yl]methyl]thiourea

1-[4-(azepan-1-yl)-6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[[5-(4-chlorophenyl)furan-2-yl]methyl]thiourea (PubChem CID 100780026) has the molecular formula C29H37ClN6OS and a molecular weight of 553.18 g/mol. Its IUPAC name is 1-[4-(azepan-1-yl)-6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[[5-(4-chlorophenyl)furan-2-yl]methyl]thiourea.

Molecular Properties

• Compound Name: 1-[4-(azepan-1-yl)-6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[[5-(4-chlorophenyl)furan-2-yl]methyl]thiourea
• PubChem CID: 100780026
• Molecular Formula: C29H37ClN6OS
• Molecular Weight: 553.18 g/mol
• Exact Mass: 552.24
• IUPAC Name: 1-[4-(azepan-1-yl)-6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[[5-(4-chlorophenyl)furan-2-yl]methyl]thiourea
• SMILES: C[C@@H]1C[C@@H](C)CN(c2cc(N3CCCCCC3)nc(NC(=S)NCc3ccc(-c4ccc(Cl)cc4)o3)n2)C1
• InChI: InChI=1S/C29H37ClN6OS/c1-20-15-21(2)19-36(18-20)27-16-26(35-13-5-3-4-6-14-35)32-28(33-27)34-29(38)31-17-24-11-12-25(37-24)22-7-9-23(30)10-8-22/h7-12,16,20-21H,3-6,13-15,17-19H2,1-2H3,(H2,31,32,33,34,38)/t20-,21-/m1/s1
• InChIKey: FYFCFBMKYRLRKP-NHCUHLMSSA-N
• XLogP: 6.74
• TPSA: 69.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.18
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-(azepan-1-yl)-6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[[5-(4-chlorophenyl)furan-2-yl]methyl]thiourea?

The IUPAC name of 1-[4-(azepan-1-yl)-6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[[5-(4-chlorophenyl)furan-2-yl]methyl]thiourea (CID 100780026) is 1-[4-(azepan-1-yl)-6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[[5-(4-chlorophenyl)furan-2-yl]methyl]thiourea.

What is the SMILES notation for 1-[4-(azepan-1-yl)-6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[[5-(4-chlorophenyl)furan-2-yl]methyl]thiourea?

The canonical SMILES for 1-[4-(azepan-1-yl)-6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[[5-(4-chlorophenyl)furan-2-yl]methyl]thiourea is C[C@@H]1C[C@@H](C)CN(c2cc(N3CCCCCC3)nc(NC(=S)NCc3ccc(-c4ccc(Cl)cc4)o3)n2)C1.

What is the InChIKey of 1-[4-(azepan-1-yl)-6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[[5-(4-chlorophenyl)furan-2-yl]methyl]thiourea?

The InChIKey is FYFCFBMKYRLRKP-NHCUHLMSSA-N. The full InChI is InChI=1S/C29H37ClN6OS/c1-20-15-21(2)19-36(18-20)27-16-26(35-13-5-3-4-6-14-35)32-28(33-27)34-29(38)31-17-24-11-12-25(37-24)22-7-9-23(30)10-8-22/h7-12,16,20-21H,3-6,13-15,17-19H2,1-2H3,(H2,31,32,33,34,38)/t20-,21-/m1/s1.

What are the key properties of 1-[4-(azepan-1-yl)-6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[[5-(4-chlorophenyl)furan-2-yl]methyl]thiourea?

1-[4-(azepan-1-yl)-6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[[5-(4-chlorophenyl)furan-2-yl]methyl]thiourea has a molecular weight of 553.18 g/mol, XLogP of 6.74, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(azepan-1-yl)-6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[[5-(4-chlorophenyl)furan-2-yl]methyl]thiourea is sourced from PubChem (CID 100780026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).